CID 164887590

Rivulariapeptolide 1185

Structural Information

Molecular Formula
C61H87N9O15
SMILES
CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)CCC)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N4[C@@H](CC[C@@H](C4=O)NC(=O)C(NC3=O)CC(C)C)O)CC5=CC=CC=C5)C)CC6=CC=C(C=C6)O)C(C)C)C
InChI
InChI=1S/C61H87N9O15/c1-10-17-47(72)68-29-15-21-43(68)54(76)65-52(36(7)84-60(82)44-22-16-30-69(44)48(73)18-11-2)57(79)66-51-37(8)85-61(83)50(35(5)6)64-55(77)45(32-39-23-25-40(71)26-24-39)67(9)59(81)46(33-38-19-13-12-14-20-38)70-49(74)28-27-41(58(70)80)62-53(75)42(31-34(3)4)63-56(51)78/h12-14,19-20,23-26,34-37,41-46,49-52,71,74H,10-11,15-18,21-22,27-33H2,1-9H3,(H,62,75)(H,63,78)(H,64,77)(H,65,76)(H,66,79)/t36-,37-,41+,42?,43+,44+,45+,46+,49-,50+,51+,52+/m1/s1
InChIKey
MLONDHJIZVGDPO-FGPZQASWSA-N
Compound name
[(2R,3S)-4-[[(2S,5S,8S,11R,12S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1185.6322 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.6395 328.9
[M+Na]+ 1208.6214 329.6
[M-H]- 1184.6249 324.5
[M+NH4]+ 1203.6660 327.0
[M+K]+ 1224.5954 312.4
[M+H-H2O]+ 1168.6295 298.9
[M+HCOO]- 1230.6304 326.4
[M+CH3COO]- 1244.6461 327.8
[M+Na-2H]- 1206.6069 336.5
[M]+ 1185.6317 345.9
[M]- 1185.6327 345.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.